3-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]-1H-1,2,4-triazole

• ChemBase ID: 511586
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: [C@]12(c3nc(n[nH]3)C3CC3)C(=C)C([C@H](C1)CC2)(C)C
• Canonical SMILES: C=C1C(C)(C)[C@@H]2C[C@]1(CC2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H21N3/c1-9-14(2,3)11-6-7-15(9,8-11)13-16-12(17-18-13)10-4-5-10/h10-11H,1,4-8H2,2-3H3,(H,16,17,18)/t11-,15-/m0/s1
• InChIKey: RGPFPLUWKRHKFY-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.158139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7005951
• LogD (pH = 7.4): 3.6338353
• Log P: 3.7015727
• Molar Refractivity: 72.5822 cm^3
• Polarizability: 27.684492 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -3.26
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2